- InChI
- InChI=1S/C9H5F5O2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2H2,1H3
- InChI Key
- DFUDMSIRGGTHGI-UHFFFAOYSA-N
- Formula
- C9H5F5O2
- SMILES
- CCOC(=O)c1c(F)c(F)c(F)c(F)c1F
- Molecular Weight1
- 240.13
- Other Names
-
- Benzoic acid, pentafluoro-, ethyl ester
- Pentafluorobenzoic acid, ethyl ester
- Benzoic acid, 2,3,4,5,6-pentafluoro-, ethyl ester
- ethyl perfluorobenzoate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5704 | Relay (1.0) Calculated Property | |
| ΔfG° | -1195.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1115.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.05 | eV | NIST |
| log10WS | -4.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.559 | Crippen Calculated Property | |
| McVol | 130.200 | ml/mol | McGowan Calculated Property |
| Pc | 2388.85 | kPa | Joback Calculated Property |
| Inp | [1017.00; 1071.00] |
|
|
| Inp | 1025.00 | NIST | |
| Inp | 1032.00 | NIST | |
| Inp | 1055.00 | NIST | |
| Inp | Outlier 1071.00 | NIST | |
| Inp | 1024.00 | NIST | |
| Inp | 1017.00 | NIST | |
| Inp | 1033.00 | NIST | |
| Inp | 1024.00 | NIST | |
| Inp | 1025.00 | NIST | |
| I | [1328.00; 1383.00] |
|
|
| I | 1343.00 | NIST | |
| I | 1347.00 | NIST | |
| I | 1328.00 | NIST | |
| I | 1381.00 | NIST | |
| I | 1351.00 | NIST | |
| I | 1383.00 | NIST | |
| I | 1381.00 | NIST | |
| Tboil | 463.59 | K | Relay (1.0) Calculated Property |
| Tc | 647.57 | K | Relay (1.0) Calculated Property |
| Tfus | 262.44 | K | Relay (1.0) Calculated Property |
| Vc | 0.499 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [293.77; 340.66] | J/mol×K | [511.67; 683.00] |
|
| Cp,gas | 293.77 | J/mol×K | 511.67 | Joback Calculated Property |
| Cp,gas | 302.43 | J/mol×K | 540.22 | Joback Calculated Property |
| Cp,gas | 310.75 | J/mol×K | 568.78 | Joback Calculated Property |
| Cp,gas | 318.74 | J/mol×K | 597.33 | Joback Calculated Property |
| Cp,gas | 326.39 | J/mol×K | 625.89 | Joback Calculated Property |
| Cp,gas | 333.70 | J/mol×K | 654.44 | Joback Calculated Property |
| Cp,gas | 340.66 | J/mol×K | 683.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pentafluorobenzoic acid, ethyl ester.
Sources
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